MICROSOURCE-ZINC03978088

MMsINC code: MMs02188714

• Type: Neutral
• Formula: C₂₇H₃₂O₇
• SMILES: O1C(C2(C3(OC3C1=O)C(=C)C(CC2)C1(C=CC(=O)C(C)(C)C1CC(OC)=O)C)C)c1ccoc1
• InChI: InChI=1/C27H32O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-18,21-22H,1,7,11,13H2,2-6H3/t17-,18+,21+,22-,25+,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=395.059 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.546 g/mol
• logS: -5.43485
• SlogP: 4.4338
• Reactive groups: 1

Topological Properties

• Globularity: 0.274478
• Sterimol/B1: 4.41096
• Sterimol/B2: 4.64084
• Sterimol/B3: 5.64247
• Sterimol/B4: 6.68776
• Sterimol/L: 14.5311

Surface and Volume Properties

• Accessible surface: 626.546
• Positive charged surface: 364.614
• Negative charged surface: 261.932
• Volume: 424.25
• Hydrophobic surface: 429.556
• Hydrophilic surface: 196.99

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0